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- ChemComp-ERA: (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa... -

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Basic information

EntryDatabase: PDB chemical components / ID: ERA
NameName: (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide

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Chemical information

Composition
Formula: C41H75NO3 / Number of atoms: 120 / Formula weight: 630.039 / Formal charge: 0
Others

3au1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ERA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AU1
History
Create componentApr 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCC\C=C/CCCCCC\C=C\C=C\CCCCC
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCC=CCCCCCCC=CC=CCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCC=CCCCCCCC=CC=CCCCCC)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCC\C=C/CCCCCC\C=C\C=C\CCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCC/C=C\CCCCCC/C=C/C=C/CCCCC)O

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InChI

InChI 1.03InChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,15,17,25,27,34,36,39-40,43-44H,3-10,12,14,16,18-24,26,28-33,35,37-38H2,1-2H3,(H,42,45)/b13-11+,17-15+,27-25-,36-34+/t39-,40-/m0/s1

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InChIKey

InChI 1.03LEGJBMXBXUBUBR-HYJMHJGISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide
OpenEye OEToolkits 1.7.0(7Z,15E,17E)-N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide

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PDB entries

Showing all 1 items

PDB-3au1:
Crystal structure of mouse CD1d in complex with ganglioside GD3

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